(2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid

C15H17F2NO3 — CID 94967171

IUPAC(2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCCc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO3/c16-11-7-6-10(9-12(11)17)3-1-5-14(19)18-8-2-4-13(18)15(20)21/h6-7,9,13H,1-5,8H2,(H,20,21)/t13-/m0/s1
InChIKeyJXAYFFMUPZPPOP-ZDUSSCGKSA-N
MW297.30 g/mol
LogP2.36
Rot. Bonds5

About (2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 94967171) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is (2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID94967171
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name(2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCCc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO3/c16-11-7-6-10(9-12(11)17)3-1-5-14(19)18-8-2-4-13(18)15(20)21/h6-7,9,13H,1-5,8H2,(H,20,21)/t13-/m0/s1
InChIKeyJXAYFFMUPZPPOP-ZDUSSCGKSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Lisinopril
CID 5362119
1-{6-Amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl}pyrrolidine-2-carboxylic acid
CID 3937
1-Benzoylpyrrolidine-2-carboxylic acid
CID 294890
(2S)-1-benzoylpyrrolidine-2-carboxylic acid
CID 6988239
(2S)-1-[(2S)-6-azaniumyl-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate
CID 139146300
Phe-Pro
CID 7020642
(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 9991916
(2S,4S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 9991917
1-{2-[Hydroxy-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid
CID 12962091
(2S)-1-[(2S)-5-amino-2-[(1-carboxy-3-phenylpropyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 44316851
1-[2-(1-Carboxy-3-phenyl-propylamino)-acetyl]-pyrrolidine-2-carboxylic acid
CID 70318554
N-succinyl-l-phenylalanine
CID 4290942

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid (CID 94967171) is (2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCCc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JXAYFFMUPZPPOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17F2NO3/c16-11-7-6-10(9-12(11)17)3-1-5-14(19)18-8-2-4-13(18)15(20)21/h6-7,9,13H,1-5,8H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 94967171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).